diff --git a/examples/QUANTUM/NWChem/README b/examples/QUANTUM/NWChem/README
index 3d570cb609..fbacd54865 100644
--- a/examples/QUANTUM/NWChem/README
+++ b/examples/QUANTUM/NWChem/README
@@ -106,14 +106,52 @@ Step 4: run the 2-water QMMM problem for a few steps
 
 % cd ~/lammps/examples/QUANTUM/NWChem
 
-lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.water.nwchem.qmmm.tcp.1 -in in.water.nwchem.qmmm &
+lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.water,qmmm.tcp.1 -in in.water.qmmm &
 
 python nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method TCP -port 8021 -hostname localhost" template.water.nw water.dimer.nw log.water.pwdft.qmmm.tcp.1
 
 # Run with MPI: 1 proc each
 
-mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.water.nwchem.qmmm.mpi.1 -in in.water.nwchem.qmmm : -np 1 python nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method MPI" template.water.nw water.dimer.nw log.water.pwdft.qmmm.mpi.1
+mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.water.qmmm.mpi.1 -in in.water.qmmm : -np 1 python nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method MPI" template.water.nw water.dimer.nw log.water.pwdft.qmmm.mpi.1
 
 # Run in plugin mode: 1 proc
 
-lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/work_qm" -log log.water.nwchem.qmmm.plugin.1 -in in.water.nwchem.qmmm.plugin
+lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/examples/QUANTUM/NWChem" -log log.water.qmmm.plugin.1 -in in.water.qmmm.plugin
+
+---------------------------------
+---------------------------------
+
+Step 5: run the zeolite/methane QMMM problem for a few steps
+
+% cd ~/lammps/examples/QUANTUM/NWChem
+
+lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.zeolite.qmmm.tcp.1 -in in.zeolite.qmmm &
+
+python nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method TCP -port 8021 -hostname localhost" template.methane.nw methane.nw log.zeolite.pwdft.qmmm.tcp.1
+
+# Run with MPI: 1 proc each
+
+mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.zeolite.qmmm.mpi.1 -in in.zeolite.qmmm : -np 1 python nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method MPI" template.methane.nw methane.nw log.zeolite.pwdft.qmmm.mpi.1
+
+# Run in plugin mode: 1 proc
+
+lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/examples/QUANTUM/NWChem" -log log.zeolite.qmmm.plugin.1 -in in.zeolite.qmmm.plugin
+
+---------------------------------
+---------------------------------
+
+Step 6: run multiple W geometries
+
+% cd ~/lammps/examples/QUANTUM/NWChem
+
+lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.series.tcp.1 -in in.series &
+
+python nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method TCP -port 8021 -hostname localhost" template.w.nw w.nw log.series.pwdft.tcp.1
+
+# Run with MPI: 1 proc each
+
+mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.series.mpi.1 -in in.series : -np 1 python nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method MPI" template.w.nw w.nw log.series.pwdft.mpi.1
+
+# Run in plugin mode: 1 proc
+
+lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/examples/QUANTUM/NWChem" -log log.series.plugin.1 -in in.series.plugin
diff --git a/examples/QUANTUM/NWChem/data.w.bcc b/examples/QUANTUM/NWChem/data.w.bcc
new file mode 100644
index 0000000000..62d758a4d2
--- /dev/null
+++ b/examples/QUANTUM/NWChem/data.w.bcc
@@ -0,0 +1,12 @@
+LAMMPS data file from VASP file VASP/POSCAR_bcc
+
+2 atoms
+1 atom types
+0.0   3.1654062429393064 xlo xhi
+0.0   3.1654062429393064 ylo yhi
+0.0   3.1654062429393064 zlo zhi
+
+Atoms
+
+1 1                    0                    0                    0
+2 1   1.5827031214696532   1.5827031214696532   1.5827031214696532
diff --git a/examples/QUANTUM/NWChem/data.w.bcc_222 b/examples/QUANTUM/NWChem/data.w.bcc_222
new file mode 100644
index 0000000000..0157229f1c
--- /dev/null
+++ b/examples/QUANTUM/NWChem/data.w.bcc_222
@@ -0,0 +1,29 @@
+LAMMPS data file from VASP file VASP/POSCAR_bcc_222
+
+18 atoms
+1 atom types
+0.0   8.9531208783704628 xlo xhi
+0.0   3.8768150619108339 ylo yhi
+0.0   45.534159244872015 zlo zhi
+  2.2382802195926157                    0                    0 xy xz yz
+
+Atoms
+
+1 1                    0                    0                   15
+2 1   6.7148406587778462   1.2922716873036106   15.913774073227765
+3 1   4.4765604391852314   2.5845433746072226   16.827548146455531
+4 1   11.191401097963077    3.876815061910833   17.741322219683298
+5 1   6.7148406587778471   1.2922716873036111   18.655096292911061
+6 1   4.4765604391852305   2.5845433746072222   19.568870366138828
+7 1   2.2382802195926152    3.876815061910833   20.482644439366592
+8 1   6.7148406587778453   1.2922716873036111   21.396418512594359
+9 1   4.4765604391852305   2.5845433746072222   22.310192585822122
+10 1   2.2382802195926148   3.8768150619108321   23.223966659049893
+11 1   6.7148406587778453   1.2922716873036102   24.137740732277656
+12 1   4.4765604391852305   2.5845433746072195   25.051514805505423
+13 1   2.2382802195926148   3.8768150619108321   25.965288878733183
+14 1   6.7148406587778444   1.2922716873036084   26.879062951960954
+15 1   4.4765604391852314   2.5845433746072204   27.792837025188717
+16 1   2.2382802195926139   3.8768150619108304   28.706611098416481
+17 1   6.7148406587778453   1.2922716873036102   29.620385171644248
+18 1   4.4765604391852269   2.5845433746072204   30.534159244872015
diff --git a/examples/QUANTUM/NWChem/data.w.diamond b/examples/QUANTUM/NWChem/data.w.diamond
new file mode 100644
index 0000000000..1944b651a5
--- /dev/null
+++ b/examples/QUANTUM/NWChem/data.w.diamond
@@ -0,0 +1,14 @@
+LAMMPS data file from VASP file VASP/POSCAR_diamond
+
+4 atoms
+1 atom types
+0.0   2.8200563642280549 xlo xhi
+0.0   2.8200563642280549 ylo yhi
+0.0   3.9881619569478763 zlo zhi
+
+Atoms
+
+1 1                    0                    0                    0
+2 1   1.4100281821140275                    0  0.99704048923696909
+3 1   1.4100281821140275   1.4100281821140275   1.9940809784739382
+4 1                    0   1.4100281821140275    2.991121467710907
diff --git a/examples/QUANTUM/NWChem/data.w.fcc_001 b/examples/QUANTUM/NWChem/data.w.fcc_001
new file mode 100644
index 0000000000..9578ba0f85
--- /dev/null
+++ b/examples/QUANTUM/NWChem/data.w.fcc_001
@@ -0,0 +1,28 @@
+LAMMPS data file from VASP file VASP/POSCAR_fcc_001
+
+18 atoms
+1 atom types
+0.0   4.4765604391852305 xlo xhi
+0.0   4.4765604391852305 ylo yhi
+0.0   113.81190612996821 zlo zhi
+
+Atoms
+
+1 1                    0                    0                   30
+2 1   2.2382802195926152   2.2382802195926152   33.165406242939305
+3 1                    0                    0    36.33081248587861
+4 1   2.2382802195926152   2.2382802195926152   39.496218728817922
+5 1                    0                    0   42.661624971757227
+6 1   2.2382802195926152   2.2382802195926152   45.827031214696532
+7 1                    0                    0   48.992437457635837
+8 1   2.2382802195926152   2.2382802195926152   52.157843700575143
+9 1                    0                    0   55.323249943514455
+10 1   2.2382802195926152   2.2382802195926152   58.488656186453753
+11 1                    0                    0   61.654062429393065
+12 1   2.2382802195926152   2.2382802195926152   64.819468672332363
+13 1                    0                    0   67.984874915271675
+14 1   2.2382802195926152   2.2382802195926152   71.150281158210987
+15 1                    0                    0   74.315687401150285
+16 1   2.2382802195926152   2.2382802195926152   77.481093644089597
+17 1                    0                    0   80.646499887028909
+18 1   2.2382802195926152   2.2382802195926152   83.811906129968207
diff --git a/examples/QUANTUM/NWChem/data.w.sc_001 b/examples/QUANTUM/NWChem/data.w.sc_001
new file mode 100644
index 0000000000..8a5b70046a
--- /dev/null
+++ b/examples/QUANTUM/NWChem/data.w.sc_001
@@ -0,0 +1,19 @@
+LAMMPS data file from VASP file VASP/POSCAR_sc_001
+
+9 atoms
+1 atom types
+0.0   2.5123845999742804 xlo xhi
+0.0   2.5123845999742804 ylo yhi
+0.0   50.099076799794247 zlo zhi
+
+Atoms
+
+1 1                    0                    0   15.000000000000002
+2 1                    0                    0   17.512384599974283
+3 1                    0                    0   20.024769199948562
+4 1                    0                    0   22.537153799922841
+5 1                    0                    0   25.049538399897123
+6 1                    0                    0   27.561922999871406
+7 1                    0                    0   30.074307599845682
+8 1                    0                    0   32.586692199819964
+9 1                    0                    0   35.099076799794247
diff --git a/examples/QUANTUM/NWChem/data.water.mm b/examples/QUANTUM/NWChem/data.water.mm
new file mode 100644
index 0000000000..4a9f54f501
--- /dev/null
+++ b/examples/QUANTUM/NWChem/data.water.mm
@@ -0,0 +1,45 @@
+LAMMPS data file for water dimer in large box
+
+6 atoms
+4 bonds
+2 angles
+2 atom types
+1 bond types
+1 angle types
+-6.879301 6.879301 xlo xhi
+-6.879301 6.879301 ylo yhi
+-6.879301 6.879301 zlo zhi
+
+Masses
+
+1 15.99491
+2 1.008
+
+Bond Coeffs
+
+1 554.25 1.0
+
+Angle Coeffs
+
+1 47.744 109.4
+
+Atoms
+
+1 1 1 -0.8476   0.161560  -0.052912   0.033173
+2 1 2  0.4238   0.803054   0.369132  -0.511660
+3 1 2  0.4238  -0.325571  -0.669574  -0.488560
+4 2 1 -0.8476   0.021259   0.506771   2.831278
+5 2 2  0.4238  -0.721039   1.083100   2.758378
+6 2 2  0.4238   0.158220   0.181883   1.945696
+
+Bonds
+
+1 1 1 2
+2 1 1 3
+3 1 4 5
+4 1 4 6
+
+Angles
+
+1 1 2 1 3
+2 1 5 4 6
diff --git a/examples/QUANTUM/NWChem/data.water.nwchem.qmmm b/examples/QUANTUM/NWChem/data.water.qmmm
similarity index 100%
rename from examples/QUANTUM/NWChem/data.water.nwchem.qmmm
rename to examples/QUANTUM/NWChem/data.water.qmmm
diff --git a/examples/QUANTUM/NWChem/data.zeolite b/examples/QUANTUM/NWChem/data.zeolite
new file mode 100644
index 0000000000..4a038142c4
--- /dev/null
+++ b/examples/QUANTUM/NWChem/data.zeolite
@@ -0,0 +1,114 @@
+LAMMPS data file for SiO2 zeolite with one methane moleclue
+
+77 atoms
+4 atom types
+4 bonds
+1 bond types
+6 angles
+1 angle types
+-5.9266 5.9926 xlo xhi
+-5.9266 5.9926 ylo yhi
+-5.9266 5.9926 zlo zhi
+
+Masses
+
+1  28.0855
+2  15.99491
+3  12.0
+4  1.008
+
+Atoms
+
+1 0 1    1.910418    0.00000    4.38651    2.18123
+2 0 1    1.910418    0.00000   -4.38651    2.18123
+3 0 1    1.910418    0.00000    4.38651   -2.18123
+4 0 1    1.910418    0.00000   -4.38651   -2.18123
+5 0 1    1.910418    2.18123    0.00000    4.38651
+6 0 1    1.910418    2.18123    0.00000   -4.38651
+7 0 1    1.910418   -2.18123    0.00000    4.38651
+8 0 1    1.910418   -2.18123    0.00000   -4.38651
+9 0 1    1.910418    4.38651    2.18123    0.00000
+10 0 1   1.910418   -4.38651    2.18123    0.00000
+11 0 1   1.910418    4.38651   -2.18123    0.00000
+12 0 1   1.910418   -4.38651   -2.18123    0.00000
+13 0 1   1.910418    4.38651    0.00000   -2.18123
+14 0 1   1.910418   -4.38651    0.00000   -2.18123
+15 0 1   1.910418    4.38651    0.00000    2.18123
+16 0 1   1.910418   -4.38651    0.00000    2.18123
+17 0 1   1.910418    0.00000    2.18123   -4.38651
+18 0 1   1.910418    0.00000    2.18123    4.38651
+19 0 1   1.910418    0.00000   -2.18123   -4.38651
+20 0 1   1.910418    0.00000   -2.18123    4.38651
+21 0 1   1.910418    2.18123    4.38651    0.00000
+22 0 1   1.910418    2.18123   -4.38651    0.00000
+23 0 1   1.910418   -2.18123    4.38651    0.00000
+24 0 1   1.910418   -2.18123   -4.38651    0.00000
+25 0 2   -0.955209    0.00000   -5.92660    2.64860
+26 0 2   -0.955209    0.00000   -5.92660   -2.64860
+27 0 2   -0.955209    2.64860    0.00000   -5.92660
+28 0 2   -0.955209   -2.64860    0.00000   -5.92660
+29 0 2   -0.955209   -5.92660    2.64860    0.00000
+30 0 2   -0.955209   -5.92660   -2.64860    0.00000
+31 0 2   -0.955209   -5.92660    0.00000   -2.64860
+32 0 2   -0.955209   -5.92660    0.00000    2.64860
+33 0 2   -0.955209    0.00000    2.64860   -5.92660
+34 0 2   -0.955209    0.00000   -2.64860   -5.92660
+35 0 2   -0.955209    2.64860   -5.92660    0.00000
+36 0 2   -0.955209   -2.64860   -5.92660    0.00000
+37 0 2   -0.955209    0.00000    3.45272    3.45272
+38 0 2   -0.955209    0.00000   -3.45272    3.45272
+39 0 2   -0.955209    0.00000    3.45272   -3.45272
+40 0 2   -0.955209    0.00000   -3.45272   -3.45272
+41 0 2   -0.955209    3.45272    0.00000    3.45272
+42 0 2   -0.955209    3.45272    0.00000   -3.45272
+43 0 2   -0.955209   -3.45272    0.00000    3.45272
+44 0 2   -0.955209   -3.45272    0.00000   -3.45272
+45 0 2   -0.955209    3.45272    3.45272    0.00000
+46 0 2   -0.955209   -3.45272    3.45272    0.00000
+47 0 2   -0.955209    3.45272   -3.45272    0.00000
+48 0 2   -0.955209   -3.45272   -3.45272    0.00000
+49 0 2   -0.955209    1.28702    1.28702    4.12598
+50 0 2   -0.955209   -1.28702   -1.28702    4.12598
+51 0 2   -0.955209   -1.28702    1.28702   -4.12598
+52 0 2   -0.955209    1.28702   -1.28702   -4.12598
+53 0 2   -0.955209    4.12598    1.28702    1.28702
+54 0 2   -0.955209    4.12598   -1.28702   -1.28702
+55 0 2   -0.955209   -4.12598   -1.28702    1.28702
+56 0 2   -0.955209   -4.12598    1.28702   -1.28702
+57 0 2   -0.955209    1.28702    4.12598    1.28702
+58 0 2   -0.955209   -1.28702    4.12598   -1.28702
+59 0 2   -0.955209    1.28702   -4.12598   -1.28702
+60 0 2   -0.955209   -1.28702   -4.12598    1.28702
+61 0 2   -0.955209    1.28702    1.28702   -4.12598
+62 0 2   -0.955209   -1.28702   -1.28702   -4.12598
+63 0 2   -0.955209    1.28702   -1.28702    4.12598
+64 0 2   -0.955209   -1.28702    1.28702    4.12598
+65 0 2   -0.955209    1.28702    4.12598   -1.28702
+66 0 2   -0.955209   -1.28702    4.12598    1.28702
+67 0 2   -0.955209   -1.28702   -4.12598   -1.28702
+68 0 2   -0.955209    1.28702   -4.12598    1.28702
+69 0 2   -0.955209    4.12598    1.28702   -1.28702
+70 0 2   -0.955209    4.12598   -1.28702    1.28702
+71 0 2   -0.955209   -4.12598    1.28702    1.28702
+72 0 2   -0.955209   -4.12598   -1.28702   -1.28702
+73 1 3  -0.66        0.00000    0.00000    0.00000
+74 1 4   0.165       0.00000   -0.89000   -0.62930
+75 1 4   0.165       0.00000    0.89000   -0.62930
+76 1 4   0.165      -0.89000    0.00000    0.62930
+77 1 4   0.165       0.89000    0.00000    0.62930
+
+Bonds
+
+1 1 73 74
+2 1 73 75
+3 1 73 76
+4 1 73 77
+
+Angles
+
+1 1 74 73 75
+2 1 74 73 76
+3 1 74 73 77
+4 1 75 73 76
+5 1 75 73 77
+6 1 76 73 77
diff --git a/examples/QUANTUM/NWChem/in.series b/examples/QUANTUM/NWChem/in.series
new file mode 100644
index 0000000000..4eaa5ae186
--- /dev/null
+++ b/examples/QUANTUM/NWChem/in.series
@@ -0,0 +1,36 @@
+# multiple W conformations with NWChem
+
+variable        datafile index data.w.bcc data.w.diamond
+
+mdi             connect
+
+label           loop
+
+  units		  metal
+  atom_style	  atomic
+  atom_modify     map yes
+  comm_modify     cutoff 2.0
+
+  log             log.series.${datafile}
+
+  read_data       ${datafile}
+
+  mass		  1 183.84
+
+  neighbor	  1.0 bin
+  neigh_modify	  delay 0 every 1 check yes
+
+  fix             1 all mdi/qm elements W connect no
+  fix_modify      1 energy yes
+
+  dump            1 all custom 1 dump.series.${datafile} id x y z fx fy fz
+
+  run		  0
+
+  clear
+
+next            datafile
+
+jump            SELF loop
+
+mdi             exit
diff --git a/examples/QUANTUM/NWChem/in.series.plugin b/examples/QUANTUM/NWChem/in.series.plugin
new file mode 100644
index 0000000000..8dc1c5421b
--- /dev/null
+++ b/examples/QUANTUM/NWChem/in.series.plugin
@@ -0,0 +1,34 @@
+# multiple W conformations with NWChem
+
+variable        datafile index data.w.bcc data.w.diamond
+
+label           loop
+
+  units		  metal
+  atom_style	  atomic
+  atom_modify     map yes
+  comm_modify     cutoff 2.0
+
+  log             log.series.plugin.${datafile}
+
+  read_data       ${datafile}
+
+  mass		  1 183.84
+
+  neighbor	  1.0 bin
+  neigh_modify	  delay 0 every 1 check yes
+
+  fix             1 all mdi/qm elements W
+  fix_modify      1 energy yes
+
+  dump            1 all custom 1 dump.series.plugin.${datafile} id x y z fx fy fz
+
+  mdi             plugin nwchem_mdi mdi "-role ENGINE -name LATTE -method LINK" &
+                  extra "template.w.nw w.nw log.series.pwdft.plugin.1" &
+                  command "run 0"
+
+  clear
+
+next            datafile
+
+jump            SELF loop
diff --git a/examples/QUANTUM/NWChem/in.w.many b/examples/QUANTUM/NWChem/in.w.many
new file mode 100644
index 0000000000..384c3bb1b1
--- /dev/null
+++ b/examples/QUANTUM/NWChem/in.w.many
@@ -0,0 +1,34 @@
+# many conformations with NWChem
+
+variable        datafiles file file.list.2
+
+label           loop
+
+clear
+
+units		metal
+atom_style	atomic
+atom_modify     map yes
+comm_modify     cutoff 2.0
+
+log             log.${datafiles}
+
+read_data       Wfiles/${datafiles}
+
+mass		1 183.84
+
+neighbor	1.0 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix             2 all nwchem template.w.nw ${datafiles}.nw &
+                log.pwdft.${datafiles} W
+fix_modify      2 energy yes
+
+dump            1 all custom 1 dump.${datafiles} id x y z fx fy fz
+
+timestep        0.001
+
+run		0
+
+next            datafiles
+jump            SELF loop
diff --git a/examples/QUANTUM/NWChem/in.water.mm b/examples/QUANTUM/NWChem/in.water.mm
new file mode 100644
index 0000000000..11c3a9c576
--- /dev/null
+++ b/examples/QUANTUM/NWChem/in.water.mm
@@ -0,0 +1,46 @@
+# MM for water dimer
+
+units		real
+atom_style	full
+
+bond_style      harmonic
+angle_style     harmonic
+
+read_data       data.water.mm
+
+group           mm molecule 1
+group           qm molecule 2
+
+# pair style must define stand-alone short-range Coulombics
+
+pair_style      lj/cut/coul/cut 6.0
+pair_coeff      1 1 0.13506 3.166         
+pair_coeff      2 2 0.0 1.0         
+
+#velocity        all create 300.0 458732
+
+neighbor	1.0 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+compute         1 all pair/local dist
+compute         2 all reduce max c_1
+
+variable        fxabs atom abs(fx)
+variable        fyabs atom abs(fy)
+variable        fzabs atom abs(fz)
+variable        qabs atom abs(q)
+compute         3 all reduce max v_fxabs v_fyabs v_fzabs v_qabs
+
+dump            1 all custom 1 dump.water.dimer.mm id x y z q fx fy fz
+dump_modify     1 sort id format float "%20.16g"
+
+timestep        1.0
+
+thermo_style    custom step cpu temp ke evdwl ecoul epair emol elong &
+                pe etotal press c_2 c_3[*]
+
+thermo          1
+
+run		10
diff --git a/examples/QUANTUM/NWChem/in.water.nwchem.qmmm b/examples/QUANTUM/NWChem/in.water.qmmm
similarity index 74%
rename from examples/QUANTUM/NWChem/in.water.nwchem.qmmm
rename to examples/QUANTUM/NWChem/in.water.qmmm
index d46a8e7498..6dcbfbc3ab 100644
--- a/examples/QUANTUM/NWChem/in.water.nwchem.qmmm
+++ b/examples/QUANTUM/NWChem/in.water.qmmm
@@ -6,7 +6,7 @@ atom_style	full
 bond_style      harmonic
 angle_style     harmonic
 
-read_data       data.water.nwchem.qmmm
+read_data       data.water.qmmm
 
 # QM atoms are 1st water
 # MM atoms are 2nd water
@@ -49,22 +49,11 @@ timestep        0.1
 
 fix		1 all nve
 
-fix             2 qm mdi/qmmm potential elements 8 1 8 1
-#fix             2 qm nwchem template.water.nw water.dimer2.nw &
-#                log.pwdft.water.dimer O H O H
+fix             2 qm mdi/qmmm potential elements O H O H
 fix_modify      2 energy yes
 
 thermo_style    custom step cpu temp ke evdwl ecoul epair emol elong &
                 f_2 pe etotal press
 
-# convert dump file forces to Hartree/Bohr for comparison to NWChem
-
-variable        fx atom fx/1185.8
-variable        fy atom fy/1185.8
-variable        fz atom fz/1185.8
-
-dump            1 all custom 1 dump.water.nwchem.qmmm id x y z q v_fx v_fy v_fz
-dump_modify     1 sort id format float "%20.16g"
-
 thermo          1
 run		2
diff --git a/examples/QUANTUM/NWChem/in.water.nwchem.qmmm.plugin b/examples/QUANTUM/NWChem/in.water.qmmm.plugin
similarity index 78%
rename from examples/QUANTUM/NWChem/in.water.nwchem.qmmm.plugin
rename to examples/QUANTUM/NWChem/in.water.qmmm.plugin
index f79411e4d5..a9884bc8dc 100644
--- a/examples/QUANTUM/NWChem/in.water.nwchem.qmmm.plugin
+++ b/examples/QUANTUM/NWChem/in.water.qmmm.plugin
@@ -6,7 +6,7 @@ atom_style	full
 bond_style      harmonic
 angle_style     harmonic
 
-read_data       data.water.nwchem.qmmm
+read_data       data.water.qmmm
 
 # QM atoms are 1st water
 # MM atoms are 2nd water
@@ -49,24 +49,13 @@ timestep        0.1
 
 fix		1 all nve
 
-fix             2 qm mdi/qmmm potential elements 8 1 8 1
+fix             2 qm mdi/qmmm potential elements O H O H
 fix_modify      2 energy yes
 
 thermo_style    custom step cpu temp ke evdwl ecoul epair emol elong &
                 f_2 pe etotal press
-
-# convert dump file forces to Hartree/Bohr for comparison to NWChem
-
-variable        fx atom fx/1185.8
-variable        fy atom fy/1185.8
-variable        fz atom fz/1185.8
-
-dump            1 all custom 1 dump.water.dimer.qmmm.plugin &
-                 id x y z q v_fx v_fy v_fz
-dump_modify     1 sort id format float "%20.16g"
-
 thermo          1
 
 mdi             plugin nwchem_mdi mdi "-role ENGINE -name NWChem -method LINK" &
                 extra "template.water.nw water.dimer.nw log.water.pwdft.qmmm.plugin.1" &
-                command "run 2"
+                command "run 1"
diff --git a/examples/QUANTUM/NWChem/in.zeolite.mm b/examples/QUANTUM/NWChem/in.zeolite.mm
new file mode 100644
index 0000000000..e746d468b5
--- /dev/null
+++ b/examples/QUANTUM/NWChem/in.zeolite.mm
@@ -0,0 +1,116 @@
+# MM for SiO2 zeolite with one methane molecule
+
+# CHIK potential
+# EPL, Carre, Horbach, Ispas, Kob, 82, 17001 (2008)
+# B = 1/rho
+
+#q Si = 1.910418
+#q O = -0.955209
+#A OO = 659.595398 eV
+#B OO = 2.590066 1/Ang
+#C OO = 26.836679 eV-Ang^6
+#A SiO = 27029.419922 eV
+#B SiO = 5.158606 1/Ang
+#C SiO = 148.099091 eV-Ang^6
+#A SiSi = 3150.462646 eV
+#B SiSi = 2.851451 1/Ang
+#C SiSi = 626.7519553 eV-Ang^6
+
+# LJ params for methane and O from Table 1
+# Bhatia and Nicholson, J Phys Chem C, 2012, 116, 2344-2355.
+
+#q C = -0.66
+#Q H = 0.165
+#sigma C = 0.34 nm
+#sigma H = 0.265 nm
+#sigma O = 0.28 nm
+#eps/kB C = 55.082 K = 0.004745993 eV
+#eps/kB H = 7.905 K = 0.000681113 eV
+#eps/kB O = 492.7 K = 0.0424522 eV
+
+# LJ params for silicon
+#e-Journal of Surf Sci and Nanotech, Inui and Iwasaki, 15, 40-49 (2017)
+
+#sigma Si = 3.826 Ang
+#eps Si = 17.4 meV = 0.0174 eV
+
+# C-H bond and methane angle params
+
+#OPLS C-H bond k = 29.40 ev/Ang^2
+#C-H bond r0 = 1.09 Angs
+#methane angles = 109.5 degrees
+#C-H angle k/kB = 2000 K/rad^2
+
+# conversions
+
+#1 eV = 11606 K
+#1 eV = 23.0609 kcal/mole
+#1 kcal/mole = 503.2761 K
+#1 kcal = 4.814 kJoule
+
+# -------------------------
+
+units		metal
+atom_style	full
+
+bond_style      harmonic
+angle_style     harmonic
+
+read_data       data.zeolite
+
+group           mm type 1 2
+group           qm type 3 4
+
+# pair style must define stand-alone short-range Coulombics
+# arithmetic mixing
+
+pair_style      hybrid/overlay buck 6.5 lj/cut 6.5 coul/cut 6.5
+
+pair_coeff      1 1 buck 3150.462646 0.35032282 626.7519553
+pair_coeff      2 2 buck 659.595398 0.38609055 26.836679
+pair_coeff      1 2 buck 27029.419922 0.19385082 148.099091
+pair_coeff      1 2 buck 27029.419922 0.19385082 148.099091
+pair_coeff      1 3 lj/cut 0.009087 3.613
+pair_coeff      1 4 lj/cut 0.00344258 3.238
+pair_coeff      2 3 lj/cut 0.01419429 3.1
+pair_coeff      2 4 lj/cut 0.00537724 2.725
+pair_coeff      3 3 lj/cut 0.004746 3.4
+pair_coeff      4 4 lj/cut 0.00068111 2.65
+pair_coeff      * * coul/cut
+
+bond_style      harmonic
+bond_coeff      1 29.40 1.09
+
+angle_style      harmonic
+angle_coeff      1 0.172325 109.5
+
+#velocity        all create 300.0 458732
+
+neighbor	1.0 bin
+neigh_modify	delay 0 every 1 check yes
+
+# dynamic or frozen zeolite
+
+fix		1 all nve
+#fix		1 qm nve
+
+compute         1 all pair/local dist
+compute         2 all reduce max c_1
+
+variable        fxabs atom abs(fx)
+variable        fyabs atom abs(fy)
+variable        fzabs atom abs(fz)
+variable        qabs atom abs(q)
+compute         3 all reduce max v_fxabs v_fyabs v_fzabs v_qabs
+
+dump            1 all custom 1 dump.zeolite.mm id x y z q fx fy fz
+dump_modify     1 sort id format float "%20.16g"
+
+timestep        0.001
+
+thermo_style    custom step cpu temp ke evdwl ecoul epair emol elong &
+                pe etotal press c_2 c_3[*]
+
+thermo          1
+
+run		3
diff --git a/examples/QUANTUM/NWChem/in.zeolite.qmmm b/examples/QUANTUM/NWChem/in.zeolite.qmmm
new file mode 100644
index 0000000000..53441c80ba
--- /dev/null
+++ b/examples/QUANTUM/NWChem/in.zeolite.qmmm
@@ -0,0 +1,70 @@
+# QMMM for SiO2 zeolite with one methane molecule
+
+units		metal
+atom_style	full
+
+bond_style      harmonic
+angle_style     harmonic
+
+read_data       data.zeolite
+
+# MM atoms are Si,O
+# QM atoms are C,H
+
+group           mm type 1 2
+group           qm type 3 4
+
+# pair style must define stand-alone short-range Coulombics
+# must specify mixing explicitly b/c hybrid/overlay
+# MM Si,O = types 1,2
+# QM C,H = types 3,4
+# MM Si,O atoms do not LJ interact with each other (just via Buckingham)
+# QM C,H atoms do not LJ interact with each other
+# MM Si,O and QM C,H do LJ interact with each other
+
+pair_style      hybrid/overlay buck 6.5 lj/cut 6.5 coul/cut 6.5
+
+pair_coeff      1 1 buck 3150.462646 0.35032282 626.7519553
+pair_coeff      2 2 buck 659.595398 0.38609055 26.836679
+pair_coeff      1 2 buck 27029.419922 0.19385082 148.099091
+
+pair_coeff      1 3 lj/cut 0.09087 3.613
+pair_coeff      1 4 lj/cut 0.0344258 3.238
+pair_coeff      2 3 lj/cut 0.1419429 3.1
+pair_coeff      2 4 lj/cut 0.035857762359063315 1.932779
+
+pair_coeff      3 3 lj/cut 0.0 3.4
+pair_coeff      4 4 lj/cut 0.0 2.65
+pair_coeff      * * coul/cut
+
+bond_style      harmonic
+bond_coeff      1 29.40 1.09
+
+angle_style     harmonic
+angle_coeff     1 0.172325 109.5
+
+# remove bonds/angles in QM methane molecule
+
+delete_bonds    qm multi remove special
+
+neighbor	1.0 bin
+neigh_modify	delay 0 every 1 check yes
+
+velocity        all create 300.0 458732
+
+# QMMM dynamics with small timestep
+# dynamic or frozen zeolite
+
+#fix		1 all nve
+fix		1 qm nve
+
+fix             2 qm mdi/qmmm potential elements Si O C H
+fix_modify      2 energy yes
+
+timestep        0.0001
+
+thermo_style    custom step cpu temp ke evdwl ecoul epair emol elong &
+                f_2 pe etotal press
+thermo          1
+
+run		2
diff --git a/examples/QUANTUM/NWChem/in.zeolite.qmmm.plugin b/examples/QUANTUM/NWChem/in.zeolite.qmmm.plugin
new file mode 100644
index 0000000000..11bdc688c6
--- /dev/null
+++ b/examples/QUANTUM/NWChem/in.zeolite.qmmm.plugin
@@ -0,0 +1,72 @@
+# QMMM for SiO2 zeolite with one methane molecule
+
+units		metal
+atom_style	full
+
+bond_style      harmonic
+angle_style     harmonic
+
+read_data       data.zeolite
+
+# MM atoms are Si,O
+# QM atoms are C,H
+
+group           mm type 1 2
+group           qm type 3 4
+
+# pair style must define stand-alone short-range Coulombics
+# must specify mixing explicitly b/c hybrid/overlay
+# MM Si,O = types 1,2
+# QM C,H = types 3,4
+# MM Si,O atoms do not LJ interact with each other (just via Buckingham)
+# QM C,H atoms do not LJ interact with each other
+# MM Si,O and QM C,H do LJ interact with each other
+
+pair_style      hybrid/overlay buck 6.5 lj/cut 6.5 coul/cut 6.5
+
+pair_coeff      1 1 buck 3150.462646 0.35032282 626.7519553
+pair_coeff      2 2 buck 659.595398 0.38609055 26.836679
+pair_coeff      1 2 buck 27029.419922 0.19385082 148.099091
+
+pair_coeff      1 3 lj/cut 0.09087 3.613
+pair_coeff      1 4 lj/cut 0.0344258 3.238
+pair_coeff      2 3 lj/cut 0.1419429 3.1
+pair_coeff      2 4 lj/cut 0.035857762359063315 1.932779  # same as water dimer
+
+pair_coeff      3 3 lj/cut 0.0 3.4
+pair_coeff      4 4 lj/cut 0.0 2.65
+pair_coeff      * * coul/cut
+
+bond_style      harmonic
+bond_coeff      1 29.40 1.09
+
+angle_style     harmonic
+angle_coeff     1 0.172325 109.5
+
+# remove bonds/angles in QM methane molecule
+
+delete_bonds    qm multi remove special
+
+neighbor	1.0 bin
+neigh_modify	delay 0 every 1 check yes
+
+velocity        all create 300.0 458732
+
+# QMMM dynamics with small timestep
+# dynamic or frozen zeolite
+
+#fix		1 all nve
+fix		1 qm nve
+
+fix             2 qm mdi/qmmm potential elements Si O C H
+fix_modify      2 energy yes
+
+timestep        0.0001
+
+thermo_style    custom step cpu temp ke evdwl ecoul epair emol elong &
+                f_2 pe etotal press
+thermo          1
+
+mdi             plugin nwchem_mdi mdi "-role ENGINE -name NWChem -method LINK" &
+                extra "template.methane.nw methane.nw log.zeolite.pwdft.qmmm.plugin.1" &
+                command "run 2"
diff --git a/examples/QUANTUM/NWChem/nwchem_mdi.py b/examples/QUANTUM/NWChem/nwchem_mdi.py
index e6284d7aea..cdf00f283c 100644
--- a/examples/QUANTUM/NWChem/nwchem_mdi.py
+++ b/examples/QUANTUM/NWChem/nwchem_mdi.py
@@ -493,9 +493,9 @@ def evaluate():
     qm_pe = c_qm_pe.value
     time2 = time.time()
     print("DONE QMMM minimizer",nwerr,time2-time1)
-    print("PE",qm_pe)
-    print("FORCE",qm_forces)
-    print("CHARGES",qm_charges)
+    #print("PE",qm_pe)
+    #print("FORCE",qm_forces)
+    #print("CHARGES",qm_charges)
     
   # AIMD with only QM atoms
     
diff --git a/examples/QUANTUM/NWChem/template.methane.nw b/examples/QUANTUM/NWChem/template.methane.nw
new file mode 100644
index 0000000000..5cd863593b
--- /dev/null
+++ b/examples/QUANTUM/NWChem/template.methane.nw
@@ -0,0 +1,17 @@
+Title "LAMMPS wrapping of PWDFT"
+
+memory 1900 mb
+
+echo
+
+GEOMINSERT
+
+nwpw
+  xc pbe
+  cutoff 30.0
+  2d-hcurve
+  tolerances 1.0e-9 1.0-9
+  apc on
+end
+
+task pspw gradient
diff --git a/examples/QUANTUM/NWChem/template.w.nw b/examples/QUANTUM/NWChem/template.w.nw
new file mode 100644
index 0000000000..720faf87fa
--- /dev/null
+++ b/examples/QUANTUM/NWChem/template.w.nw
@@ -0,0 +1,16 @@
+Title "LAMMPS wrapping of PWDFT"
+
+memory 1900 mb
+
+echo
+
+GEOMINSERT
+
+nwpw
+   2d-hcurve
+   initialize_wavefunction on
+   cutoff 10.0
+   xc pbe
+end
+
+task pspw gradient